The present technology relates to electronic design automation (EDA) tools, and modeling of new semiconductor materials for use in electronic devices.
As device dimensions shrink, device designers are turning to materials other than silicon, such as III-V semiconductor alloys. Silicon has been used for decades and is well-understood, but the behavior of these new materials is yet to be fully characterized.
Properties of materials can be calculated from ab initio, or first principles, calculations of electronic structures based on quantum physics theories. First principles models can be used to compute thermodynamic and transport properties of pure materials, defects and dopants. Results of first principles calculations are used to drive higher-level calculations, such as kinetic Monte Carlo and continuum calculations. From these, device properties are derived.
Performing first principles calculations is difficult and costly. First principles calculations can require in-depth understanding of quantum physics and related theories, and can take a person significant amount of time to understand the calculations. Also, it can require manual work to extract physical parameters from results of the first principles calculations. It is desirable to provide technologies that can optimize utilization of the computing resources.
An important quantity for modeling behavior of new materials is defect formation energy, and calculations of defect formation energy use chemical potential of the component species. It is not trivial to calculate chemical potential in binary compounds, however. The problem becomes still more complex when considering ternary and quaternary III-V compounds.
It is thus desirable to develop methods and tools to calculate chemical potentials and defect formation energies in ternary and quaternary III-V compounds.